Compound ID	CDAMM01926
Common name	Kadsurarin
IUPAC name	(11-acetyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate
Molecular formula	C₃₀H₃₆O₁₁

Experimental data

Retention time	6.7
Adduct	[M+H]+
Actual mz	573.235
Theoretical mz	573.233
Error	3.36
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8605

Identifiers and class information

Inchi key	DHEFJFKRWXSOLG-GXDHUFHONA-N
Smiles	O=C(OC1C=2C=C(OC)C(OC)=C(OC)C2C3=C(OC)C=4OCOC4C=C3C(OC(=O)C)C(C)C1(O)C)C(=CC)C
Superclass	Phenylpropanoids and polyketides
Class	Tannins

Plant source

Curcuma longa L.

External sources

HMDB ID
KNApSAcK ID	C00030582
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	75072516
PlantCyc ID
UNPD ID	UNPD102830
Coconut ID	CNP0138816
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	8
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	572.608
Computed dipole moment(dipole)	5.715
Total solvent accessible surface area (SASA)	815.624
Hydrophobic component of SASA (FOSA)	691.184
Hydrophilic component of SASA (FISA)	82.021
Pie component of the SASA (PISA)	42.419
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1631.42
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	9.25
Free energy of solvation of dipole (dip^2/V)	0.0200185
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.011341
Globularity descriptor (glob)	0.821712
Predicted polarizability in cubic angstroms (QPpolrz)	54.404
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.307
Predicted octanol/gas partition coefficient (QPlogPoct)	24.437
Predicted water/gas partition coefficient (QPlogPw)	11.34
Predicted octanol/water partition coefficient (QPlogPo/w)	5.119
Predicted aqueous solubility (QPlogS)	-6.26
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.708
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.619
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1652.31
Predicted brain/blood partition coefficient (QPlogBB)	-0.728
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	851.299
Predicted skin permeability, log Kp (QPlogKp)	-2.114
PM3 calculated ionization potential (IP(ev))	8.82
PM3 calculated electron affinity (EA(eV))	0.225
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	0.847
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	75.641
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	0
Van der Waals surface area (PSA)	123.571
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P51843	NR0B1	Orphan nuclear receptor DAX-1	T23191	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names